2-[2-[[(2E)-2-[4-[2-(2-aminoethoxy)ethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethoxy]ethanamine

C16H26N2O2S8 — CID 15475061

IUPAC2-[2-[[(2E)-2-[4-[2-(2-aminoethoxy)ethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethoxy]ethanamine
SMILESCSC1=C(SCCOCCN)S/C(=C2\SC(SC)=C(SCCOCCN)S2)S1
InChIInChI=1S/C16H26N2O2S8/c1-21-11-13(23-9-7-19-5-3-17)27-15(25-11)16-26-12(22-2)14(28-16)24-10-8-20-6-4-18/h3-10,17-18H2,1-2H3/b16-15+
InChIKeyYYJAUXRCHYYIDU-FOCLMDBBSA-N
MW534.93 g/mol
LogP5.47
Rot. Bonds14

About 2-[2-[[(2E)-2-[4-[2-(2-aminoethoxy)ethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethoxy]ethanamine

2-[2-[[(2E)-2-[4-[2-(2-aminoethoxy)ethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethoxy]ethanamine (PubChem CID 15475061) has the molecular formula C16H26N2O2S8 and a molecular weight of 534.93 g/mol. Its IUPAC name is 2-[2-[[(2E)-2-[4-[2-(2-aminoethoxy)ethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethoxy]ethanamine.

Molecular Properties

Compound Name2-[2-[[(2E)-2-[4-[2-(2-aminoethoxy)ethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethoxy]ethanamine
PubChem CID15475061
Molecular FormulaC16H26N2O2S8
Molecular Weight534.93 g/mol
Exact Mass533.98
IUPAC Name2-[2-[[(2E)-2-[4-[2-(2-aminoethoxy)ethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethoxy]ethanamine
SMILESCSC1=C(SCCOCCN)S/C(=C2\SC(SC)=C(SCCOCCN)S2)S1
InChIInChI=1S/C16H26N2O2S8/c1-21-11-13(23-9-7-19-5-3-17)27-15(25-11)16-26-12(22-2)14(28-16)24-10-8-20-6-4-18/h3-10,17-18H2,1-2H3/b16-15+
InChIKeyYYJAUXRCHYYIDU-FOCLMDBBSA-N
XLogP5.47
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500534.93
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2E)-2-[4-[2-(2-aminoethoxy)ethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethoxy]ethanamine?
The IUPAC name of 2-[2-[[(2E)-2-[4-[2-(2-aminoethoxy)ethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethoxy]ethanamine (CID 15475061) is 2-[2-[[(2E)-2-[4-[2-(2-aminoethoxy)ethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethoxy]ethanamine.
What is the SMILES notation for 2-[2-[[(2E)-2-[4-[2-(2-aminoethoxy)ethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethoxy]ethanamine?
The canonical SMILES for 2-[2-[[(2E)-2-[4-[2-(2-aminoethoxy)ethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethoxy]ethanamine is CSC1=C(SCCOCCN)S/C(=C2\SC(SC)=C(SCCOCCN)S2)S1.
What is the InChIKey of 2-[2-[[(2E)-2-[4-[2-(2-aminoethoxy)ethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethoxy]ethanamine?
The InChIKey is YYJAUXRCHYYIDU-FOCLMDBBSA-N. The full InChI is InChI=1S/C16H26N2O2S8/c1-21-11-13(23-9-7-19-5-3-17)27-15(25-11)16-26-12(22-2)14(28-16)24-10-8-20-6-4-18/h3-10,17-18H2,1-2H3/b16-15+.
What are the key properties of 2-[2-[[(2E)-2-[4-[2-(2-aminoethoxy)ethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethoxy]ethanamine?
2-[2-[[(2E)-2-[4-[2-(2-aminoethoxy)ethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethoxy]ethanamine has a molecular weight of 534.93 g/mol, XLogP of 5.47, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2E)-2-[4-[2-(2-aminoethoxy)ethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethoxy]ethanamine is sourced from PubChem (CID 15475061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).